ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7244682

Chemical ID:

7244682

Name [?]:

2-chloro-N-ethyl-N-[(3-fluoro-4-methoxy-phenyl)methyl]acetamide

SMILES [?]:

CCN(Cc1ccc(c(c1)F)OC)C(=O)CCl

InChi [?]:

InChI=1/C12H15ClFNO2/c1-3-15(12(16)7-13)8-9-4-5-11(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,6,7,10,16,4,5,9,8,14,17,11,3,15,12/rA:17nCCNCCCCCCCFOCCOCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;s12;s3;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅ClFNO₂
All Atoms:	32
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.84163
Area:	435.311
Solvation:	-5.04114
Coulombic:	-27.1609

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	259.704
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.3
LogP (Chemaxon):	2.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value